Record Information
Version1.0
Creation date2010-04-08 22:08:00 UTC
Update date2018-05-28 22:45:53 UTC
Primary IDFDB008283
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Propene-1-thiol
DescriptionComponent of onion flavour (Allium cepa) and other Allium subspecies Flavouring ingredient. Potential nutriceutical. 2-Propene-1-thiol is found in many foods, some of which are onion-family vegetables, soft-necked garlic, garden onion, and chives.
CAS Number870-23-5
Structure
Thumb
Synonyms
SynonymSource
2-Propenyl mercaptanHMDB
2-Propenyl-1-thiolHMDB
3-MercaptopropeneHMDB
Allyl mercaptanHMDB
Allyl sulfhydrateHMDB
Allyl thioalcoholHMDB
AllylthiolHMDB
CH2=CHCH2SHHMDB
FEMA 2035HMDB
2-propenyl mercaptanbiospider
Predicted Properties
PropertyValueSource
Water Solubility3.94 g/LALOGPS
logP1.42ALOGPS
logP1.46ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)10ChemAxon
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity23.45 m³·mol⁻¹ChemAxon
Polarizability8.36 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC3H6S
IUPAC nameprop-2-ene-1-thiol
InChI IdentifierInChI=1S/C3H6S/c1-2-3-4/h2,4H,1,3H2
InChI KeyULIKDJVNUXNQHS-UHFFFAOYSA-N
Isomeric SMILESSCC=C
Average Molecular Weight74.145
Monoisotopic Molecular Weight74.019020882
Classification
Description belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassAllyl sulfur compounds
Sub ClassNot Available
Direct ParentAllyl sulfur compounds
Alternative Parents
Substituents
  • Allyl sulfur compound
  • Alkylthiol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 48.60%; H 8.16%; S 43.25%DFC
Melting PointNot Available
Boiling PointBp 68-69°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKapKa1 10 (25°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn20D 1.4765DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0096-9000000000-d76ea0cf5a3b067c0dc6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-4f589db80975e4473fb2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-9000000000-d2da1588c6075141ab7cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-cf54284f42bdddfbd816View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dr-9000000000-8570e0082fdeeda5784bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-b2190f5e61a42ef2ade7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-9141f4e97a3a3c7e9bb8View in MoNA
ChemSpider ID13836713
ChEMBL IDCHEMBL3222024
KEGG Compound IDNot Available
Pubchem Compound ID13367
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31635
CRC / DFC (Dictionary of Food Compounds) IDDFP26-W:DFP26-W
EAFUS ID113
Dr. Duke IDALLYL-MERCAPTAN
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1002801
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
acantholyticDUKE
anti giardialDUKE
antioxidant22586 A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. In European countries, E-numbers for permitted antioxidant food additives are from E 300 to E 324.DUKE
anti staphylococcic33282 A substance that kills or slows the growth of bacteria.DUKE
irritantDUKE
pemphigenicDUKE
protisticideDUKE
spiceDUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
alliaceous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sulfurous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
garlic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
onion
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).